CID 120787

1,3,5-tricyclohexylbarbituric acid

Structural Information

Molecular Formula
C22H34N2O3
SMILES
C1CCC(CC1)C2C(=O)N(C(=O)N(C2=O)C3CCCCC3)C4CCCCC4
InChI
InChI=1S/C22H34N2O3/c25-20-19(16-10-4-1-5-11-16)21(26)24(18-14-8-3-9-15-18)22(27)23(20)17-12-6-2-7-13-17/h16-19H,1-15H2
InChIKey
QTTNFALEHFHMAW-UHFFFAOYSA-N
Compound name
1,3,5-tricyclohexyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

374.25696 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.26424 197.1
[M+Na]+ 397.24618 195.4
[M-H]- 373.24968 203.1
[M+NH4]+ 392.29078 204.4
[M+K]+ 413.22012 190.5
[M+H-H2O]+ 357.25422 184.7
[M+HCOO]- 419.25516 202.0
[M+CH3COO]- 433.27081 218.1
[M+Na-2H]- 395.23163 189.6
[M]+ 374.25641 181.3
[M]- 374.25751 181.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe